EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GE8K87X255
EPA CompTox	DTXSID9060021

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GE8K87X255

EPA CompTox

DTXSID9060021


InChI Key	XUCYJGMIICONES-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=C(F)C(=C1)C
InChI	InChI=1/C7H6FNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3

InChI Key

XUCYJGMIICONES-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=C(F)C(=C1)C

InChI

InChI=1/C7H6FNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3

Property Name	Value
Molecular Formula	C7H7FNO2
Molecular Weight	155.04
AlogP	2.04
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H7FNO2

Molecular Weight

155.04

AlogP

2.04

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	455-88-9
NORMAN SUSDAT
FDA SRS	GE8K87X255
PubChem	68001

Resources

Reference

CAS NUMBER

455-88-9

NORMAN SUSDAT

FDA SRS

GE8K87X255

PubChem

68001

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-FLUORO-5-NITROTOLUENE

Structure

Physicochemical Descriptors

Cross References